PC-Compounds ::= { { id { id cid 70714078 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, element { o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 25, 25, 26, 26, 26, 27 }, aid2 { 11, 13, 24, 8, 10, 13, 9, 11, 12, 14, 24, 18, 24, 39, 9, 28, 29, 30, 31, 11, 32, 33, 16, 17, 14, 15, 18, 22, 19, 34, 20, 35, 23, 21, 36, 21, 37, 26, 25, 38, 27, 40, 27, 41, 42, 43, 44, 45 }, order { double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 81301, 10, -4 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 38, 10, -1 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 107282, 10, -4 }, { 2, 10, 0 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 59996, 10, -4 }, { 67966, 10, -4 }, { 67966, 10, -4 }, { 59996, 10, -4 }, { 89962, 10, -4 }, { 75932, 10, -4 }, { 103991, 10, -4 }, { 89962, 10, -4 }, { 29132, 10, -4 }, { 4666, 10, -3 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 104182, 10, -4 }, { 112651, 10, -4 }, { 110382, 10, -4 }, { 14643, 10, -4 } }, y { { -6, 10, -2 }, { -56, 10, -2 }, { 294, 10, -2 }, { -56, 10, -2 }, { -156, 10, -2 }, { 144, 10, -2 }, { 294, 10, -2 }, { -156, 10, -2 }, { -206, 10, -2 }, { -6, 10, -2 }, { -56, 10, -2 }, { -206, 10, -2 }, { -6, 10, -2 }, { 94, 10, -2 }, { 144, 10, -2 }, { -156, 10, -2 }, { -306, 10, -2 }, { 244, 10, -2 }, { -206, 10, -2 }, { -356, 10, -2 }, { -306, 10, -2 }, { 9053, 10, -4 }, { 29747, 10, -4 }, { 244, 10, -2 }, { 14192, 10, -4 }, { -356, 10, -2 }, { 24608, 10, -4 }, { -14523, 10, -4 }, { -21426, 10, -4 }, { -25349, 10, -4 }, { -25349, 10, -4 }, { 4149, 10, -4 }, { 4149, 10, -4 }, { -94, 10, -2 }, { -337, 10, -2 }, { -175, 10, -2 }, { -418, 10, -2 }, { 2854, 10, -4 }, { 356, 10, -2 }, { 35946, 10, -4 }, { 11071, 10, -4 }, { -40969, 10, -4 }, { -387, 10, -2 }, { -30231, 10, -4 }, { 27729, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 12, 12, 14, 15, 15, 16, 17, 18, 19, 20, 22, 23, 25 }, aid2 { 14, 24, 18, 24, 16, 17, 15, 18, 22, 19, 20, 23, 21, 21, 25, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 654, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07BB0000000000000000000000000000000000000003C60 81000000000000814000001E00100000000C08C1980433C083C00000A803257254008200002102 00088801A864988860B2C095B1942008609602C8C8271C88808E08000000000200001000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[3-oxo-4-(p-tolyl)piperazine-1-carbonyl]-1H-quinazolin-2 -one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[[4-(4-methylphenyl)-3-oxo-1-piperazinyl]-oxomethyl]-1H- quinazolin-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[4-(4-methylphenyl)-3-oxopiperazine-1-carbonyl]-1H-quinazolin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[4-(4-methylphenyl)-3-oxopiperazine-1-carbonyl]-1H-quina zolin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[4-(4-methylphenyl)-3-oxidanylidene-piperazin-1-yl]carbo nyl-1H-quinazolin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[3-keto-4-(p-tolyl)piperazine-1-carbonyl]-1H-quinazolin- 2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H18N4O3/c1-13-6-8-14(9-7-13)24-11-10-23(12-17( 24)25)19(26)18-15-4-2-3-5-16(15)21-20(27)22-18/h2-9H,10-12H2,1H3,(H,21,22,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RPYSRSDOKFLRLP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 18, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "362.13789045" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H18N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "362.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)N2CCN(CC2=O)C(=O)C3=NC(=O)NC4=CC=CC=C43" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)N2CCN(CC2=O)C(=O)C3=NC(=O)NC4=CC=CC=C43" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 821, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "362.13789045" } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }